[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate

C22H18N2O6 — CID 8920193

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O6/c25-21(23-18-11-5-6-12-19(18)24(27)28)14-30-22(26)15-29-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,23,25)
InChIKeySJJKYDJVENDBCB-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.82
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate (PubChem CID 8920193) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
PubChem CID8920193
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
SMILESO=C(COC(=O)COc1ccccc1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O6/c25-21(23-18-11-5-6-12-19(18)24(27)28)14-30-22(26)15-29-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,23,25)
InChIKeySJJKYDJVENDBCB-UHFFFAOYSA-N
XLogP3.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-phenylphenoxy)acetate
CID 8920117
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919380
2-[2-(2-nitroanilino)-2-oxoethoxy]benzamide
CID 38858639
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
[2-(4-methylanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920045
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate (CID 8920193) is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate is O=C(COC(=O)COc1ccccc1-c1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The InChIKey is SJJKYDJVENDBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-21(23-18-11-5-6-12-19(18)24(27)28)14-30-22(26)15-29-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,23,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate has a molecular weight of 406.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate is sourced from PubChem (CID 8920193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).